(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide

C29H34F2N4O3 — CID 69290964

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide (PubChem CID 69290964) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
• PubChem CID: 69290964
• Molecular Formula: C29H34F2N4O3
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.26
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(-c3cccc(OCCCN(C)C)c3)cc2F)cc1
• InChI: InChI=1S/C29H34F2N4O3/c1-4-37-27(29(36)34-18-19-9-11-20(12-10-19)28(32)33)26-24(30)16-22(17-25(26)31)21-7-5-8-23(15-21)38-14-6-13-35(2)3/h5,7-12,15-17,27H,4,6,13-14,18H2,1-3H3,(H3,32,33)(H,34,36)/t27-/m0/s1
• InChIKey: JALSKUDJMUTBTA-MHZLTWQESA-N
• XLogP: 4.64
• TPSA: 100.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide (CID 69290964) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(-c3cccc(OCCCN(C)C)c3)cc2F)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide?

The InChIKey is JALSKUDJMUTBTA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-4-37-27(29(36)34-18-19-9-11-20(12-10-19)28(32)33)26-24(30)16-22(17-25(26)31)21-7-5-8-23(15-21)38-14-6-13-35(2)3/h5,7-12,15-17,27H,4,6,13-14,18H2,1-3H3,(H3,32,33)(H,34,36)/t27-/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide has a molecular weight of 524.61 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide is sourced from PubChem (CID 69290964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).